Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 604.6 BDBM50203365

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM50203365 ((3S)-3-(2-(5-tert-butyl-3-(2,3-dihydrobenzo[b][1,4...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2ccc3OCCOc3c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C33H40N4O7/c1-5-24(31(41)35-23(19-29(39)40)25(38)13-9-12-21-10-7-6-8-11-21)37-20-28(33(2,3)4)36-30(32(37)42)34-22-14-15-26-27(18-22)44-17-16-43-26/h6-8,10-11,14-15,18,20,23-24H,5,9,12-13,16-17,19H2,1-4H3,(H,34,36)(H,35,41)(H,39,40)/t23-,24?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 3				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50203365 ((3S)-3-(2-(5-tert-butyl-3-(2,3-dihydrobenzo[b][1,4...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2ccc3OCCOc3c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C33H40N4O7/c1-5-24(31(41)35-23(19-29(39)40)25(38)13-9-12-21-10-7-6-8-11-21)37-20-28(33(2,3)4)36-30(32(37)42)34-22-14-15-26-27(18-22)44-17-16-43-26/h6-8,10-11,14-15,18,20,23-24H,5,9,12-13,16-17,19H2,1-4H3,(H,34,36)(H,35,41)(H,39,40)/t23-,24?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 7				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50203365 ((3S)-3-(2-(5-tert-butyl-3-(2,3-dihydrobenzo[b][1,4...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2ccc3OCCOc3c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C33H40N4O7/c1-5-24(31(41)35-23(19-29(39)40)25(38)13-9-12-21-10-7-6-8-11-21)37-20-28(33(2,3)4)36-30(32(37)42)34-22-14-15-26-27(18-22)44-17-16-43-26/h6-8,10-11,14-15,18,20,23-24H,5,9,12-13,16-17,19H2,1-4H3,(H,34,36)(H,35,41)(H,39,40)/t23-,24?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 1				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50203365 ((3S)-3-(2-(5-tert-butyl-3-(2,3-dihydrobenzo[b][1,4...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2ccc3OCCOc3c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C33H40N4O7/c1-5-24(31(41)35-23(19-29(39)40)25(38)13-9-12-21-10-7-6-8-11-21)37-20-28(33(2,3)4)36-30(32(37)42)34-22-14-15-26-27(18-22)44-17-16-43-26/h6-8,10-11,14-15,18,20,23-24H,5,9,12-13,16-17,19H2,1-4H3,(H,34,36)(H,35,41)(H,39,40)/t23-,24?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase 8				Bioorg Med Chem Lett 17: 1671-4 (2007) Article DOI: 10.1016/j.bmcl.2006.12.110 BindingDB Entry DOI: 10.7270/Q22R3RBJ
					More data for this Ligand-Target Pair